N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

C27H31FN4O3 — CID 45218007

IUPACN-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C27H31FN4O3/c1-30(26(33)19-35-2)25(16-20-8-10-23(28)11-9-20)21-12-14-31(15-13-21)27(34)22-17-29-32(18-22)24-6-4-3-5-7-24/h3-11,17-18,21,25H,12-16,19H2,1-2H3
InChIKeyXLKPVZCJNFLAIK-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.58
Rot. Bonds8

About N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 45218007) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID45218007
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C27H31FN4O3/c1-30(26(33)19-35-2)25(16-20-8-10-23(28)11-9-20)21-12-14-31(15-13-21)27(34)22-17-29-32(18-22)24-6-4-3-5-7-24/h3-11,17-18,21,25H,12-16,19H2,1-2H3
InChIKeyXLKPVZCJNFLAIK-UHFFFAOYSA-N
XLogP3.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45241996
N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45208572
N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42501730
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42451279
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
N-[2-(4-fluorophenyl)-1-[1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465534
2-(dimethylamino)-N-methyl-N-[(1S)-2-phenyl-1-[1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]ethyl]acetamide
CID 42419406
N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466137
N-[(1R)-1-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26317828
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 45218007) is N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is XLKPVZCJNFLAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-30(26(33)19-35-2)25(16-20-8-10-23(28)11-9-20)21-12-14-31(15-13-21)27(34)22-17-29-32(18-22)24-6-4-3-5-7-24/h3-11,17-18,21,25H,12-16,19H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 478.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 45218007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).